719995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 12 5 6 10 11 12 15 11 13 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 14 14 17 16 18 19 20 37 21 38 22 39 23 40 21 41 42 24 43 24 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -2.3107 1.9116 -0.4569 -0.7327 1.8915 3.2611 2.3585 3.7729 3.7413 1.4179 0.0021 -1.8078 -2.0778 -2.6587 0.4199 -4.0148 -2.8726 1.0943 0.5834 -4.7953 -4.2248 1.946 1.4352 2.1165 0.8947 2.5382 3.9623 3.2438 1.6406 2.3803 4.796 3.1552 4.4872 4.0117 2.0685 1.3573 -4.4783 -2.4414 0.9682 0.0573 -5.8477 -4.8322 2.4768 1.5682 2.7798 2.2215 -1.6503 0.9943 -1.3186 -1.5811 -1.9496 -2.8984 -3.279 -3.2909 -0.4007 -0.2499 1.1802 -1.2298 -0.0256 2.1235 0.0346 -2.3809 2.3176 3.0074 -1.1191 -2.3268 3.4131 4.1028 4.3057 -1.3911 -0.7666 -1.1466 -2.0216 -3.693 -2.806 -3.4576 -4.1005 -2.5858 -4.2842 0.4407 -0.4802 0.9655 -3.3296 1.6266 2.8565 -1.0764 -3.226 3.5706 4.7977 5.1585 0.5792 -0.5785 -0.1997 -0.6849 0.8894 -1.0777 1.5106 -0.5207 1.0033 -1.1565 -0.6387 0.1632 -0.3128 0.0847 -0.0527 0.4275 -0.365 1.1462 -1.1119 0.3706 -0.0243 1.2883 -0.9701 0.2301 1.2999 1.2435 -0.8148 -2.1719 1.2706 2.6025 -0.8706 -0.9054 1.3904 1.3777 -0.91 -2.2485 0.742 -0.6761 1.9753 -2.0506 0.6359 -0.0688 2.2226 -1.7941 0.3406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AFC7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17833824259396664135 10162869 55 17767980732330772641 10930396 42 17759482653253337010 1100329 8 18197226849733448737 11056379 131 17834685890082315646 11578080 2 17895177883867267461 12160290 23 17551782625911864894 12553582 1 18337671906334210071 12788726 201 17901676968529899018 12839892 36 17834662074087128595 13004483 165 18045782282301296186 13140716 1 17979351190005308792 13149001 5 18046315592975968053 133893 2 18054198154727467343 13540713 5 18059018406095052887 138480 1 18411139142813027726 14466204 15 17979366253163076217 14787075 74 18334305288045530742 14863182 85 17831306368983794189 14955137 171 18051725181805317387 15042514 8 17978517433779650063 15475509 35 17750824167073967139 15927050 60 17907586070651736135 17138139 8 12206995194230685224 17980427 23 17774155696224594149 19591789 44 17764874984361005300 20510252 161 17405141829641578288 20567600 347 17832704951847999635 20600515 1 17914062996807012937 21120745 212 18124618391911374228 21421861 104 18337956800272979305 21650355 55 18122620552801978459 21796203 349 17977425768883538475 22907989 373 17759524370202019940 22956985 138 18262786497423076498 23366157 5 18263085564390165229 23559900 14 18413106178137862559 283562 15 17259896321905995325 3091708 16 9285253096874672198 352729 6 17543915598597970349 43471831 8 18052255395159370421 4409770 3 17613432251387174005 58807428 26 17908976952485754920 6138700 20 18267595770358213052 7097593 13 18412541024597063291 7364860 26 18271249446626387053 79837 15 17401488646223368322 81228 2 17624988127100560173 90316 7 18122345675005810843 9981440 41 17761210320869779131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 7.09 6.05 1.21 7.65 2.72 -0.12 -5.66 -0.8 -8.41 -0.56 -0.93 -0.04 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1032.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.33 11 0.45 12 0.54 13 0.18 14 0.09 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.24 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.27 6 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 6 13 14 16 17 20 21 rings 6 15 18 19 22 23 24 rings 6 2 5 6 7 8 9 rings 6 3 4 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1